| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-11 23:13:44 UTC |
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| Updated at | 2024-09-11 23:13:45 UTC |
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| NP-MRD ID | NP0339721 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | caffeoyl-4'-hydroxyphenyllactate |
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| Description | Caffeoyl-4'-hydroxyphenyllactate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on caffeoyl-4'-hydroxyphenyllactate. |
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| Structure | OC1=CC=C(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)C([O-])=O)C=C1 InChI=1/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1 |
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| Synonyms | | Value | Source |
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| Caffeoyl-4'-hydroxyphenyllactic acid | Generator |
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| Chemical Formula | C18H15O7 |
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| Average Mass | 343.3120 Da |
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| Monoisotopic Mass | 343.08233 Da |
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| IUPAC Name | 2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxyphenyl)propanoate |
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| Traditional Name | 2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxyphenyl)propanoate |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC=C(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)C([O-])=O)C=C1 |
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| InChI Identifier | InChI=1/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1 |
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| InChI Key | ZIUGAQNCXNLSFT-UHFFFAOYNA-M |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Cinnamic acids and derivatives |
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| Sub Class | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Coumaric acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- 3-phenylpropanoic-acid
- Catechol
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic anion
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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